Molecule

ID:4484

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O
Molecular Mass
226.27376
Exact Mass
226.11061308
Charge
0
InChI
InChI=1S/C14H14N2O/c1-2-8-16(7-1)9-10-17-13-3-4-14-12(11-13)5-6-15-14/h1-8,11,15H,9-10H2
InChIKey
NSZDJRLPCLOQAM-UHFFFAOYSA-N
Canonic Smiles
c1[nH]c2c(c1)cc(cc2)OCCn1cccc1
Isomeric Smiles
c1cccn1CCOc1ccc2c(c1)cc[nH]2
Calculated Properties
JChem
Acid pKa
16.755615
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0196176
LogD (pH = 7.4)
3.0196176
Log P
3.0196176
Molar Refractivity
67.3522
Polarizability
27.159262
Polar Surface Area
29.95
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.3
LOG S
-2.9
Solubility (Water)
2.88e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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